2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C48H62N10O8 — CID 157148576

About 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 157148576) has the molecular formula C48H62N10O8 and a molecular weight of 919.16 g/mol. Its IUPAC name is 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 157148576
• Molecular Formula: C48H62N10O8
• Molecular Weight: 919.16 g/mol
• Exact Mass: 918.55
• IUPAC Name: 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: [2H]C([2H])([2H])Oc1cc(-c2nn3c(c2C(N)=O)NCCC3C2CCN(C(=O)C=C)CC2)cc(OC([2H])([2H])[2H])c1C.[2H]C([2H])([2H])Oc1cc(-c2nn3c(c2C(N)=O)NCCC3C2CCN(C(=O)C=C)CC2)cc(OC([2H])([2H])[2H])c1C
• InChI: InChI=1S/2C24H31N5O4/c2*1-5-20(30)28-10-7-15(8-11-28)17-6-9-26-24-21(23(25)31)22(27-29(17)24)16-12-18(32-3)14(2)19(13-16)33-4/h2*5,12-13,15,17,26H,1,6-11H2,2-4H3,(H2,25,31)/i2*3D3,4D3
• InChIKey: AKZJTKQNHNOFDS-IWMBHBFSSA-N
• XLogP: 5.51
• TPSA: 223.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.16
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157148576) is 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is [2H]C([2H])([2H])Oc1cc(-c2nn3c(c2C(N)=O)NCCC3C2CCN(C(=O)C=C)CC2)cc(OC([2H])([2H])[2H])c1C.[2H]C([2H])([2H])Oc1cc(-c2nn3c(c2C(N)=O)NCCC3C2CCN(C(=O)C=C)CC2)cc(OC([2H])([2H])[2H])c1C.

What is the InChIKey of 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AKZJTKQNHNOFDS-IWMBHBFSSA-N. The full InChI is InChI=1S/2C24H31N5O4/c2*1-5-20(30)28-10-7-15(8-11-28)17-6-9-26-24-21(23(25)31)22(27-29(17)24)16-12-18(32-3)14(2)19(13-16)33-4/h2*5,12-13,15,17,26H,1,6-11H2,2-4H3,(H2,25,31)/i2*3D3,4D3.

What are the key properties of 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 919.16 g/mol, XLogP of 5.51, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-3,5-bis(trideuteriomethoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157148576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).